(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H22N2O6S — CID 95080072

IUPAC(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(OC)c1
InChIInChI=1S/C23H22N2O6S/c1-29-16-12-13-18(21(14-16)30-2)24-23(26)22-15-25(19-10-6-7-11-20(19)31-22)32(27,28)17-8-4-3-5-9-17/h3-14,22H,15H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeySKZNXALUTKOZIZ-JOCHJYFZSA-N
MW454.50 g/mol
LogP3.30
Rot. Bonds6

About (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080072) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080072
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(OC)c1
InChIInChI=1S/C23H22N2O6S/c1-29-16-12-13-18(21(14-16)30-2)24-23(26)22-15-25(19-10-6-7-11-20(19)31-22)32(27,28)17-8-4-3-5-9-17/h3-14,22H,15H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeySKZNXALUTKOZIZ-JOCHJYFZSA-N
XLogP3.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096595
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096828
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
(2R)-N-(3-chloro-2-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080886
4-(2,5-dimethoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511353
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080072) is (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(OC)c1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SKZNXALUTKOZIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-29-16-12-13-18(21(14-16)30-2)24-23(26)22-15-25(19-10-6-7-11-20(19)31-22)32(27,28)17-8-4-3-5-9-17/h3-14,22H,15H2,1-2H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).